qrunch.chemistry.problem_builders.reaction_path_problem.simple_reaction_path_problem_builders

Module containing a simple reaction path problem builder.

Classes

SimpleReactionPathProblemBuilder

Simple reaction path problem builder.

class SimpleReactionPathProblemBuilder

Bases: ReactionPathProblemBuilder

Simple reaction path problem builder.

Each molecular ground state problem is made one at a time without knowledge of the rest of the reaction.

When the underlying ground state problem builder is configured with a DataPersisterManager, the resulting UnrestrictedReactionPathProblem / RestrictedReactionPathProblem will hold lazy on-disk references (one per geometry) instead of the full in-memory problems. This keeps peak memory usage bounded to a single ground state problem, which is important when each problem can be many GB.

When a ConsistentActiveSpaceProcedure is provided, the builder splits the problem construction into three stages:

Build each per-configuration problem up to (but not including) the active space modifier.
Run the consistent active-space procedure across all configurations (fingerprinting, AVAS).
Apply post-active-space modifiers to each configuration’s AVAS-modified problem.

This ensures the active space is consistent along the entire reaction path.

__init__(ground_state_problem_builder: GroundStateProblemBuilder, consistent_active_space_procedure: ConsistentActiveSpaceProcedure | None = None) → None

Initialize an instance of the simple reaction path problem builder.

Parameters:

ground_state_problem_builder (GroundStateProblemBuilder) – Problem builder to be used on every molecular configuration in the reaction.
consistent_active_space_procedure (ConsistentActiveSpaceProcedure | None) – Optional procedure for consistent active-space selection across all configurations. When provided, the builder uses a split-build workflow to ensure the same active space is used at every geometry.

Return type:

None

build_restricted(reaction_configuration: ReactionConfiguration) → RestrictedReactionPathProblem

Build the restricted reaction path problem.

When a ConsistentActiveSpaceProcedure is configured, the build is split into pre-active-space, AVAS, and post-active-space stages. Otherwise, each problem is built independently.

When the underlying ground state problem builder has a DataPersisterManager configured, each per-geometry ground state problem is built, persisted via the manager and immediately released; the returned reaction path problem then holds lazy on-disk references. Otherwise, every problem is built and kept fully in memory.

Parameters:: reaction_configuration (ReactionConfiguration) – The reaction configuration object.
Return type:: RestrictedReactionPathProblem

build_restricted_cube_files(reaction_configuration: ReactionConfiguration) → None

Build restricted cube files.

Parameters:: reaction_configuration (ReactionConfiguration) – The reaction configuration object.
Return type:: None

build_unrestricted(reaction_configuration: ReactionConfiguration) → UnrestrictedReactionPathProblem

Build the unrestricted reaction path problem.

When a ConsistentActiveSpaceProcedure is configured, the build is split into pre-active-space, AVAS, and post-active-space stages. Otherwise, each problem is built independently.

When the underlying ground state problem builder has a DataPersisterManager configured, each per-geometry ground state problem is built, persisted via the manager and immediately released; the returned reaction path problem then holds lazy on-disk references. Otherwise, every problem is built and kept fully in memory.

Parameters:: reaction_configuration (ReactionConfiguration) – The reaction configuration object.
Return type:: UnrestrictedReactionPathProblem

build_unrestricted_cube_files(reaction_configuration: ReactionConfiguration) → None

Build unrestricted cube files.

Parameters:: reaction_configuration (ReactionConfiguration) – The reaction configuration object.
Return type:: None